1-(2-methoxyphenyl)-4-{2-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl}-1H-pyrazole

• ChemBase编号: 647817
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(C(=O)N2Cc3n(nc(c3)C)CCC2)cn(nc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)N1CCCn2c(C1)cc(n2)C
• InChI: InChI=1S/C19H21N5O2/c1-14-10-16-13-22(8-5-9-23(16)21-14)19(25)15-11-20-24(12-15)17-6-3-4-7-18(17)26-2/h3-4,6-7,10-12H,5,8-9,13H2,1-2H3
• InChIKey: LNSMEPROGFTGQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-4-{2-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl}-1H-pyrazole
• IUPAC传统名: 1-(2-methoxyphenyl)-4-{2-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl}pyrazole
• 别名: 5-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}-2-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2907362
• LogD (pH = 7.4): 1.2915148
• Log P: 1.2915248
• 摩尔折射率: 110.6361 cm^3
• 极化性: 37.565556 Å^3
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.46
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 3